ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate

C11H20O2 — CID 90952196

IUPACethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC.COC(=O)C1CC2CCC1C2
InChIInChI=1S/C9H14O2.C2H6/c1-11-9(10)8-5-6-2-3-7(8)4-6;1-2/h6-8H,2-5H2,1H3;1-2H3
InChIKeyPLNZJDBTJVKJEP-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.62
Rot. Bonds1

About ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate

ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90952196) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90952196
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC.COC(=O)C1CC2CCC1C2
InChIInChI=1S/C9H14O2.C2H6/c1-11-9(10)8-5-6-2-3-7(8)4-6;1-2/h6-8H,2-5H2,1H3;1-2H3
InChIKeyPLNZJDBTJVKJEP-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98875372
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 2775644
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
methyl 2-[bicyclo[2.2.1]heptane-2-carbonyl(methyl)amino]acetate
CID 43409497
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448

Frequently Asked Questions

What is the IUPAC name of ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate (CID 90952196) is ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate is CC.COC(=O)C1CC2CCC1C2.
What is the InChIKey of ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PLNZJDBTJVKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C2H6/c1-11-9(10)8-5-6-2-3-7(8)4-6;1-2/h6-8H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate?
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 184.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90952196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).